bis(1,3-dimethylcyclopentadienyl)zirconium(IV) dichloride | 119445-92-0

• 分子结构分类: 有机化合物 - 碳氢化合物 - 芳香烃
• 英文名称: bis(1,3-dimethylcyclopentadienyl)zirconium(IV) dichloride
• 英文别名: bis(1,3-dimethylcyclopentadienyl)zirconium dichloride；2,5-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride
• CAS: 119445-92-0
• 化学式: C₁₄H₁₈Cl₂Zr
• 分子量: 348.427
• InChiKey: FIXRFTQMHOYKAL-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  5.42
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  bis(1,3-dimethylcyclopentadienyl)zirconium(IV) dichloride 、 3-己炔 在 正丁基锂 、 四氯化钛 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 4.0h， 以21%的产率得到1,3-dimethyl-4,5,6,7-tetraethylindene
  参考文献：
  名称：

  Ren, Shenyong; Igarashi, Eri; Nakajima, Kiyohiko, Journal of the American Chemical Society, 2009, vol. 131, p. 7492 - 7493

  摘要：

  DOI：
• 作为产物：
  描述：

  氯化锆(IV) 在 C₅H₄Me₂ 、 BuLi 、 HCl 作用下， 以 正己烷 、 水 、 甲苯 为溶剂， 以37%的产率得到bis(1,3-dimethylcyclopentadienyl)zirconium(IV) dichloride
  参考文献：
  名称：

  Methyl-Substituted Zirconocene−Bis(trimethylsilyl)acetylene Complexes (C₅H_5-nMe_n)₂Zr(η²-Me₃SiC⋮CSiMe₃) (n = 2−5)

  摘要：

  The (C(5)H(5-n)Me(n))(2)Zr[eta(2)-C-2(SiMe(3))(2)] (n = 2-5; 1,3-dimethyl, 1,2,3-trimethyl) (2C-F) complexes were prepared by the reduction of corresponding zirconocene dichlorides with magnesium in THF in the presence of bis(trimethylsilyl)acetylene (BTMSA). All of them are stable in the absence of THF. Crystal structures of (C(5)HMe(4))(2)Zr[eta(2)-C-2(SiMe(3))(2)] (2E) and (C(5)Me(5))(2)Zr[eta(2)-C-2(SiMe(3))(2)] (2F) and ofthe analogous titanium complexes are isomorphous. The red shift of the nu(C=C) vibration and the downfield shift of C-13 delta(C=C) indicate that BTMSA in 2C-F is more strongly coordinated than in analogous titanocene complexes. The nonisolated complex (C(5)H(4)Me)(2)Zr[eta(2)-C-2(SiMe(3))(2)](THF) (2B . THF) rearranges after the loss of THF to give the dimer [(eta(5)-C(5)H(4)Me)(eta(1)-C(SiMe(3))=CH(SiMe(3))Zr(mu-eta(1):eta(5)-C(5)H(3)Me)](2) (3B).

  DOI：

  10.1021/om960184j

文献信息

• Weiser, Ulrich; Babushkin, Dimitrii; Brintzinger, Hans-Herbert, Organometallics, 2002, vol. 21, p. 920 - 923
  作者：Weiser, Ulrich、Babushkin, Dimitrii、Brintzinger, Hans-Herbert

  DOI：——

  日期：——
• Ren, Shenyong; Igarashi, Eri; Nakajima, Kiyohiko, Journal of the American Chemical Society, 2009, vol. 131, p. 7492 - 7493
  作者：Ren, Shenyong、Igarashi, Eri、Nakajima, Kiyohiko、Kanno, Ken-ichiro、Takahashi, Tamotsu

  DOI：——

  日期：——
• Methyl-Substituted Zirconocene−Bis(trimethylsilyl)acetylene Complexes (C₅H₅_-<i>_n</i>Me<i>_n</i>)₂Zr(η²-Me₃SiC⋮CSiMe₃) (<i>n</i> = 2−5)
  作者：Jörg Hiller、Ulf Thewalt、Miroslav Polášek、Lidmila Petrusová、Vojtech Varga、Petr Sedmera、Karel Mach

  DOI：10.1021/om960184j

  日期：1996.8.20

  The (C(5)H(5-n)Me(n))(2)Zr[eta(2)-C-2(SiMe(3))(2)] (n = 2-5; 1,3-dimethyl, 1,2,3-trimethyl) (2C-F) complexes were prepared by the reduction of corresponding zirconocene dichlorides with magnesium in THF in the presence of bis(trimethylsilyl)acetylene (BTMSA). All of them are stable in the absence of THF. Crystal structures of (C(5)HMe(4))(2)Zr[eta(2)-C-2(SiMe(3))(2)] (2E) and (C(5)Me(5))(2)Zr[eta(2)-C-2(SiMe(3))(2)] (2F) and ofthe analogous titanium complexes are isomorphous. The red shift of the nu(C=C) vibration and the downfield shift of C-13 delta(C=C) indicate that BTMSA in 2C-F is more strongly coordinated than in analogous titanocene complexes. The nonisolated complex (C(5)H(4)Me)(2)Zr[eta(2)-C-2(SiMe(3))(2)](THF) (2B . THF) rearranges after the loss of THF to give the dimer [(eta(5)-C(5)H(4)Me)(eta(1)-C(SiMe(3))=CH(SiMe(3))Zr(mu-eta(1):eta(5)-C(5)H(3)Me)](2) (3B).